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CHEMDIV-ZINC02119145

 MMsINC code: MMs00870863
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(CCCC)c1cc(ccc1)C[NH+]1CCCCC1c1cccnc1
InChI:   InChI=1/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -3.59043  SlogP: 3.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685968  Sterimol/B1: 3.16103  Sterimol/B2: 5.02856  Sterimol/B3: 5.29766
  Sterimol/B4: 5.81441  Sterimol/L: 18.6546 
 
 Surface and Volume Properties
  Accessible surface: 644.792  Positive charged surface: 485.25  Negative charged surface: 159.542  Volume: 355.125
  Hydrophobic surface: 588.162  Hydrophilic surface: 56.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00870862
CHEMDIV-ZINC02119145